Molecule

ID:76040

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c1-15-10(14)6-2-3-7-8(4-6)11-5-12-9(7)13/h2-5H,1H3,(H,11,12,13)
InChIKey
RUSVJCCYUALGPZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)ncnc2O
Isomeric Smiles
n1cnc(c2ccc(cc12)C(=O)OC)O
Calculated Properties
JChem
Acid pKa
13.050535
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7194309
LogD (pH = 7.4)
1.7194307
Log P
1.7194318
Molar Refractivity
53.1202
Polarizability
21.09006
Polar Surface Area
72.31
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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